Modelling the sputtering of Au surfaces using a multi time-scale technique

Abstract

We present results from an atomistic computer simulation model of the sputtering of gold crystal surfaces under 500 eV ion bombardment by Au and Ar ions for doses up to 10 14  ions cm −2 . The multi time-scale technique uses molecular dynamics to calculate the fast ballistic collision processes in the early stages of the cascade, whereas an on-the fly kinetic Monte Carlo technique is used to model the relaxation and diffusion processes between successive ion impacts when the defect motion has begun to be dominated by rare events. The results indicate a large amount of crystalline recovery between impacts, some facetting of the crystal surfaces but no large sub-surface defect accumulation. Because of this recovery process, sputtering yields and energy distributions are in good agreement with those obtained assuming a perfect crystal surface and also with those experimentally measured.